REMARK  Name = BDB061116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.625   0.137  -0.506  0.00  0.00    +0.005 A 
ATOM      2  C   LIG    1       -0.183   1.470  -0.447  0.00  0.00    +0.020 A 
ATOM      3  C   LIG    1        1.090   1.835  -0.931  0.00  0.00    +0.004 A 
ATOM      4  C   LIG    1        1.780   3.075  -0.997  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        3.001   2.841  -1.579  0.00  0.00    +0.087 A 
ATOM      6  N   LIG    1        3.087   1.499  -1.861  0.00  0.00    -0.344 N 
ATOM      7  C   LIG    1        1.918   0.855  -1.489  0.00  0.00    +0.091 A 
ATOM      8  C   LIG    1        1.507  -0.489  -1.596  0.00  0.00    +0.145 A 
ATOM      9  C   LIG    1        0.237  -0.812  -1.086  0.00  0.00    +0.057 A 
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1       -3.825  -0.102   1.476  0.00  0.00    +0.124 A 
ATOM     11  N   LIG    1       -4.399  -1.160   0.895  0.00  0.00    -0.197 NA
ATOM     12  C   LIG    1       -3.709  -1.703  -0.122  0.00  0.00    +0.272 A 
ATOM     13  N   LIG    1       -2.515  -1.327  -0.606  0.00  0.00    -0.212 NA
ATOM     14  C   LIG    1       -1.950  -0.272   0.010  0.00  0.00    +0.078 A 
ATOM     15  C   LIG    1       -2.581   0.362   1.071  0.00  0.00    +0.072 A 
BRANCH  12  16
ATOM     16  S   LIG    1       -4.442  -3.132  -0.893  0.00  0.00    +0.029 S 
ATOM     17  O   LIG    1       -5.030  -2.718  -2.158  0.00  0.00    -0.167 OA
ATOM     18  O   LIG    1       -3.488  -4.229  -0.835  0.00  0.00    -0.167 OA
ATOM     19  C   LIG    1       -5.780  -3.569   0.184  0.00  0.00    +0.204 C 
ENDBRANCH  12  16
BRANCH  10  20
ATOM     20  N   LIG    1       -4.434   0.516   2.575  0.00  0.00    -0.329 N 
ATOM     21  H   LIG    1       -4.370   1.527   2.510  0.00  0.00    +0.147 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -5.768   0.059   2.961  0.00  0.00    +0.102 C 
BRANCH  22  24
ATOM     23  C   LIG    1       -7.045   2.097   2.119  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1       -6.871   0.587   2.041  0.00  0.00    +0.015 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  10  20
ENDBRANCH   1  14
BRANCH   8  25
ATOM     25  O   LIG    1        2.365  -1.392  -2.163  0.00  0.00    -0.493 OA
ATOM     26  C   LIG    1        1.813  -2.641  -2.566  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   6  27
ATOM     27  C   LIG    1        4.251   0.890  -2.487  0.00  0.00    +0.123 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.169   0.151  -1.510  0.00  0.00    +0.037 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.811   1.093  -0.481  0.00  0.00    +0.085 C 
BRANCH  29  30
ATOM     30  N   LIG    1        6.877   0.442   0.303  0.00  0.00    -0.308 NA
ATOM     31  C   LIG    1        7.591   1.444   1.100  0.00  0.00    +0.104 C 
ATOM     32  C   LIG    1        6.349  -0.601   1.187  0.00  0.00    +0.104 C 
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   6  27
TORSDOF 10